Theoretical investigations on the tautomerism of 1-phenylazo-4-naphthol and its isomers

被引：36
|
作者：
Antonov, L [1 ]
Kawauchi, S [1 ]
Satoh, M [1 ]
Komiyama, J [1 ]
机构：
[1] Tokyo Inst Technol, Dept Polymer Sci, Meguro Ku, Tokyo 152, Japan
来源：
DYES AND PIGMENTS | 1998年 / 38卷 / 1-3期
关键词：
D O I：
10.1016/S0143-7208(97)00082-X
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
The azo-hydrazo tautomerism of three dyes, viz., 1-phenylazo-4-naphthol, 1-phenylazo-2-naphthol and 2-phenylazo-1- naphthol was investigated using quantum chemical AMI and ab-initio methods. The effect of the substituents in the phenyl ring is rationalised in terms of the HOMO-LUMO molecular orbital diagrams of both tautomeric forms. A relation between the computational results and the experimentally obtained tautomeric ratios in different solvents was found. (C) 1998 Elsevier Science Ltd. All rights reserved.
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页码：157 / 164
页数：8
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